3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride

C17H14Cl4N2O2 — CID 45381090

IUPAC3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CC(Cc1nc2c(Cl)cc(Cl)cc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl3N2O2.ClH/c18-11-3-1-9(2-4-11)10(6-16(23)24)5-15-21-14-8-12(19)7-13(20)17(14)22-15;/h1-4,7-8,10H,5-6H2,(H,21,22)(H,23,24);1H
InChIKeyKASSKAKIPRMLFY-UHFFFAOYSA-N
MW420.12 g/mol
LogP5.75
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride

3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride (PubChem CID 45381090) has the molecular formula C17H14Cl4N2O2 and a molecular weight of 420.12 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride
PubChem CID45381090
Molecular FormulaC17H14Cl4N2O2
Molecular Weight420.12 g/mol
Exact Mass417.98
IUPAC Name3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CC(Cc1nc2c(Cl)cc(Cl)cc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl3N2O2.ClH/c18-11-3-1-9(2-4-11)10(6-16(23)24)5-15-21-14-8-12(19)7-13(20)17(14)22-15;/h1-4,7-8,10H,5-6H2,(H,21,22)(H,23,24);1H
InChIKeyKASSKAKIPRMLFY-UHFFFAOYSA-N
XLogP5.75
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.12
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride (CID 45381090) is 3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride is Cl.O=C(O)CC(Cc1nc2c(Cl)cc(Cl)cc2[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride?
The InChIKey is KASSKAKIPRMLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O2.ClH/c18-11-3-1-9(2-4-11)10(6-16(23)24)5-15-21-14-8-12(19)7-13(20)17(14)22-15;/h1-4,7-8,10H,5-6H2,(H,21,22)(H,23,24);1H.
What are the key properties of 3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride?
3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride has a molecular weight of 420.12 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride is sourced from PubChem (CID 45381090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).